MMsINC Database Search


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MMsINC code: MMs02300072

Type: Neutral
Formula: C₁₃H₈ClNOS

SMILES:

Clc1cc2sc(nc2cc1)-c1ccc(O)cc1

InChI:

InChI=1/C13H8ClNOS/c14-9-3-6-11-12(7-9)17-13(15-11)8-1-4-10(16)5-2-8/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6098 kcal/mol

Physical Properties
Molecular Weight: 261.732 g/mol	logS: -5.12799	SlogP: 4.3223	Reactive groups: 0

Topological Properties
Globularity: 0.00198994	Sterimol/B1: 2.13194	Sterimol/B2: 2.24543	Sterimol/B3: 2.65855
Sterimol/B4: 5.23524	Sterimol/L: 15.8285

Surface and Volume Properties
Accessible surface: 452.27	Positive charged surface: 200.142	Negative charged surface: 252.128	Volume: 226.125
Hydrophobic surface: 375.344	Hydrophilic surface: 76.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.